8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene

C36H24Br2N6 — CID 71697009

IUPAC8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene
SMILESCn1nc(-c2ccccc2)c2c3c(-c4ccc(Br)cc4)nc4c(c(-c5ccccc5)nn4C)c3c(-c3ccc(Br)cc3)nc21
InChIInChI=1S/C36H24Br2N6/c1-43-35-29(33(41-43)21-9-5-3-6-10-21)27-28(31(39-35)23-13-17-25(37)18-14-23)30-34(22-11-7-4-8-12-22)42-44(2)36(30)40-32(27)24-15-19-26(38)20-16-24/h3-20H,1-2H3
InChIKeySIZOCBBUJBCYIG-UHFFFAOYSA-N
MW700.44 g/mol
LogP9.60
Rot. Bonds4

About 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene

8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene (PubChem CID 71697009) has the molecular formula C36H24Br2N6 and a molecular weight of 700.44 g/mol. Its IUPAC name is 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene.

Molecular Properties

Compound Name8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene
PubChem CID71697009
Molecular FormulaC36H24Br2N6
Molecular Weight700.44 g/mol
Exact Mass698.04
IUPAC Name8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene
SMILESCn1nc(-c2ccccc2)c2c3c(-c4ccc(Br)cc4)nc4c(c(-c5ccccc5)nn4C)c3c(-c3ccc(Br)cc3)nc21
InChIInChI=1S/C36H24Br2N6/c1-43-35-29(33(41-43)21-9-5-3-6-10-21)27-28(31(39-35)23-13-17-25(37)18-14-23)30-34(22-11-7-4-8-12-22)42-44(2)36(30)40-32(27)24-15-19-26(38)20-16-24/h3-20H,1-2H3
InChIKeySIZOCBBUJBCYIG-UHFFFAOYSA-N
XLogP9.60
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.44
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene with MolForge

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Related Compounds

1-methyl-6-methylsulfanyl-3,4-diphenylpyrazolo[5,4-b]pyridine
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CID 169489009
11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
CID 139220066
4-(4-bromophenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 134085818
4-(4-bromophenyl)-5-phenyl-2H-triazole
CID 134910162
12-(4-bromophenyl)-7-methyl-10-phenyl-3-thia-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 25148312
1-methyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 620253
(1,4-dimethyl-3-phenylpyrazolo[5,4-b]pyridin-6-yl) N,N-dimethylcarbamate
CID 4648895
[1,4,6-trimethyl-3-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]methanamine
CID 28814632
5-(4-bromophenyl)-2-(4-methylphenyl)-4-phenyl-1H-imidazole
CID 3106859
3-(4-bromophenyl)-1-methyl-4-pyridin-3-ylpyrazol-5-amine
CID 80523124
1-bromo-4-phenylbenzene;N-methylmethanamine
CID 66862098

Frequently Asked Questions

What is the IUPAC name of 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene?
The IUPAC name of 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene (CID 71697009) is 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene.
What is the SMILES notation for 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene?
The canonical SMILES for 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene is Cn1nc(-c2ccccc2)c2c3c(-c4ccc(Br)cc4)nc4c(c(-c5ccccc5)nn4C)c3c(-c3ccc(Br)cc3)nc21.
What is the InChIKey of 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene?
The InChIKey is SIZOCBBUJBCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Br2N6/c1-43-35-29(33(41-43)21-9-5-3-6-10-21)27-28(31(39-35)23-13-17-25(37)18-14-23)30-34(22-11-7-4-8-12-22)42-44(2)36(30)40-32(27)24-15-19-26(38)20-16-24/h3-20H,1-2H3.
What are the key properties of 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene?
8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene has a molecular weight of 700.44 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-bis(4-bromophenyl)-5,13-dimethyl-3,11-diphenyl-4,5,7,12,13,15-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,7,10(14),11,15-heptaene is sourced from PubChem (CID 71697009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).